1,3,3-trimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]bicyclo[2.2.1]heptan-2-amine

C13H22F3NS — CID 116615583

IUPAC1,3,3-trimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]bicyclo[2.2.1]heptan-2-amine
SMILESCC12CCC(C1)C(C)(C)C2NCCSC(F)(F)F
InChIInChI=1S/C13H22F3NS/c1-11(2)9-4-5-12(3,8-9)10(11)17-6-7-18-13(14,15)16/h9-10,17H,4-8H2,1-3H3
InChIKeyNEOGNUWTSQEDCN-UHFFFAOYSA-N
MW281.39 g/mol
LogP4.04
Rot. Bonds4

About 1,3,3-trimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]bicyclo[2.2.1]heptan-2-amine

1,3,3-trimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]bicyclo[2.2.1]heptan-2-amine (PubChem CID 116615583) has the molecular formula C13H22F3NS and a molecular weight of 281.39 g/mol. Its IUPAC name is 1,3,3-trimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]bicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound Name1,3,3-trimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]bicyclo[2.2.1]heptan-2-amine
PubChem CID116615583
Molecular FormulaC13H22F3NS
Molecular Weight281.39 g/mol
Exact Mass281.14
IUPAC Name1,3,3-trimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]bicyclo[2.2.1]heptan-2-amine
SMILESCC12CCC(C1)C(C)(C)C2NCCSC(F)(F)F
InChIInChI=1S/C13H22F3NS/c1-11(2)9-4-5-12(3,8-9)10(11)17-6-7-18-13(14,15)16/h9-10,17H,4-8H2,1-3H3
InChIKeyNEOGNUWTSQEDCN-UHFFFAOYSA-N
XLogP4.04
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.39
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3,3-trimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]bicyclo[2.2.1]heptan-2-amine?
The IUPAC name of 1,3,3-trimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]bicyclo[2.2.1]heptan-2-amine (CID 116615583) is 1,3,3-trimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]bicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for 1,3,3-trimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]bicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for 1,3,3-trimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]bicyclo[2.2.1]heptan-2-amine is CC12CCC(C1)C(C)(C)C2NCCSC(F)(F)F.
What is the InChIKey of 1,3,3-trimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]bicyclo[2.2.1]heptan-2-amine?
The InChIKey is NEOGNUWTSQEDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NS/c1-11(2)9-4-5-12(3,8-9)10(11)17-6-7-18-13(14,15)16/h9-10,17H,4-8H2,1-3H3.
What are the key properties of 1,3,3-trimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]bicyclo[2.2.1]heptan-2-amine?
1,3,3-trimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]bicyclo[2.2.1]heptan-2-amine has a molecular weight of 281.39 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3-trimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]bicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 116615583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).